title: High-pressure studies of 1,3,5,7-cyclooctatetraene: experiment and theory.
abstract: High-pressure studies of 1,3,5,7-cyclooctatetraene have been performed by using Raman spectroscopy up to 16 GPa and compared with complementary density functional calculations. Angular-dispersive X-ray diffraction studies were also performed in the solid state at elevated pressure. The lattice constants of solid 1,3,5,7-cyclooctatetraene obtained from the X-ray diffraction pattern taken at 3.8 GPa and room temperature are in good agreement with theoretical results. At least two phase transitions were observed during pressure increase followed by the loss of long-range crystallographic order, which was also associated with a strong pressure-induced luminescence that allowed estimation of band gap alterations with pressure.
authors.affiliation: Department of Physics and Astronomy, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4002, USA.
authors.forename: Sergey N
authors.initials: SN
authors.lastname: Tkachev
authors.forename: Michael
authors.initials: M
authors.lastname: Pravica
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim
authors.forename: Edward
authors.initials: E
authors.lastname: Romano
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D034242:Cyclooctanes / Q000737:chemistry*; D006874:Hydrostatic Pressure; D008958:Models, Molecular; D013059:Spectrum Analysis, Raman
chemical_list: D034242:Cyclooctanes; C534209:1,3,5,7-cyclooctatetraene